Mechanism for the Intercalation of Aniline Cations into the Interlayers of Graphite

Abstract

The dynamic behaviors of aniline cation (ANI+) intercalating into graphite interlayers are systematically studied by experimental studies and multiscale simulations. The in situ intercalation polymerization designed by response surface methods implies the importance of ultrasonication for achieving the intercalation of ANI+. Molecular dynamics and quantum chemical simulations prove the adsorption of ANI+ onto graphite surfaces by cation–π electrostatic interactions, weakening the π–π interactions between graphene layers. The ultrasonication that follows breaks the hydrated ANI+ clusters into individual ANI+. Thus, the released positive charges of these dissociative cations and reduced steric hindrance significantly improve their intercalation ability. With the initial kinetic energy provided by ultrasonic field, the activated ANI+ are able to intercalate into the interlayer of graphite. This work demonstrates the intercalation behaviors of ANI+, which provides an opportunity for investigations regarding organic-molecule-intercalated graphite compounds.

A Promising Approach towards the Commercialization of Lithium Sulfur Batteries: Prelithiated Graphene

“…The improved diffusion of lithium ions in the Li‐Gr anode contributes to the enhanced utilization of the active material, enabling a higher capacity compared to the Li‐G anode. This highlights the importance of Gr′s structural and electrical properties in promoting efficient Li + diffusion and ultimately increasing the capacity of the Li‐Gr anode [38,39] …”

“…These properties enable rapid and efficient transport of lithium ions within the Gr structure. [38,39] The Li + content in both the reference and Li-CMs anodes were determined using inductively coupled plasma optical emission spectroscopy (ICP-OES) analysis (see Figure 4a and b). According to Figure 4a, the reference (uncycled) samples of the G, Gr/G, and Gr electrodes exhibited Li + concentrations of 2.3, 2.6, and 3.3 wt%, respectively.…”

“…In contrast, graphene, also referred to as few‐layer graphene, possesses a smaller interlayer spacing. It consists of a few layers of Gr stacked atop each other, with interlayer distances within the range of a few angstroms [38] . This reduced interlayer spacing allows for a higher density of intercalation sites, providing the capacity to accommodate a greater number of lithium ions within the structure.…”

“…This increased accessibility to intercalation sites, along with shorter diffusion pathways between the layers, enhances the intercalation capacity of Gr when compared to G. Furthermore, the electronic properties of Gr, such as its high electrical conductivity and fast Li + diffusion kinetics, contribute to its superior capacity for lithium intercalation. These properties enable rapid and efficient transport of lithium ions within the Gr structure [38,39] …”

Intercalation of p-Aminopyridine and p-Ethylenediamine Molecules into Orthorhombic In1.2Ga0.8S3 Single Crystals

“…Intercalation in some transition metal dichalcogenides has been successfully achieved by chemical transport reactions and electrochemical, ion exchange, and redox methods, in which the embedded substances can be atoms, ions, or molecules [ 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 ]. In general, the intercalation of various ions or organic molecules into the vdW gap of layered inorganic materials is one of the effective design methods for creating hybrid materials with novel physical properties [ 25 , 26 ].…”